3-chloro-5-methyl-1H-1,2,4-triazole

• ChemBase ID: 57539
• Molecular Formular: C3H4ClN3
• Molecular Mass: 117.53696
• Monoisotopic Mass: 117.00937482
• SMILES: c1(nc(n[nH]1)Cl)C
• Canonical SMILES: Clc1n[nH]c(n1)C
• InChI: InChI=1S/C3H4ClN3/c1-2-5-3(4)7-6-2/h1H3,(H,5,6,7)
• InChIKey: AEDKVRCTAMEXHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-methyl-1H-1,2,4-triazole
• IUPAC Traditional name: 3-chloro-5-methyl-1H-1,2,4-triazole
• Synonyms: 3-Chloro-5-methyl-1H-1,2,4-triazole

Database IDs

• CAS Number: 15285-15-1
• MDL Number: MFCD09702464; MFCD01451378
• PubChem SID: 162062302
• PubChem CID: 139923

CALCULATED PROPERTIES

• Acid pKa: 11.228946
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6202323
• LogD (pH = 7.4): 0.47166786
• Log P: 0.6225252
• Molar Refractivity: 28.8588 cm^3
• Polarizability: 10.134519 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false